3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

C15H20BClO4 — CID 170815684

IUPAC3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C15H20BClO4/c1-14(2)15(3,4)21-16(20-14)12(9-13(18)19)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,19)
InChIKeyNLYDXNUWZOHZJB-UHFFFAOYSA-N
MW310.59 g/mol
LogP3.53
Rot. Bonds4

About 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid

3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (PubChem CID 170815684) has the molecular formula C15H20BClO4 and a molecular weight of 310.59 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
PubChem CID170815684
Molecular FormulaC15H20BClO4
Molecular Weight310.59 g/mol
Exact Mass310.11
IUPAC Name3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
SMILESCC1(C)OB(C(CC(=O)O)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C15H20BClO4/c1-14(2)15(3,4)21-16(20-14)12(9-13(18)19)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,19)
InChIKeyNLYDXNUWZOHZJB-UHFFFAOYSA-N
XLogP3.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876
3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815892
3-(6-oxo-1H-pyridin-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815962
3-(2,6-difluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815776
3-(2-chloro-3-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815823
3-(2,3-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815789
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170815551
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trichloropyrimidin-5-yl)propanoic acid
CID 170816074
2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101011118
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid (CID 170815684) is 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is CC1(C)OB(C(CC(=O)O)c2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
The InChIKey is NLYDXNUWZOHZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClO4/c1-14(2)15(3,4)21-16(20-14)12(9-13(18)19)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid?
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid has a molecular weight of 310.59 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid is sourced from PubChem (CID 170815684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).